Theoretical model for oxidative activation of the O-H bond to platinum(0) complexes

被引：10

作者：

Su, MD ^{[1
]}

Chu, SY ^{[1
]}

机构：

[1] Natl Tsing Hua Univ, Dept Chem, Hsinchu 30043, Taiwan

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 282卷 / 01期

关键词：

D O I：

10.1016/S0009-2614(97)01125-1

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A density functional study has been used to investigate potential energy surfaces of the oxidative addition reaction PtL2 + H-OCH3 --> PtL2(H)(OCH3) (L = CO, PH3, L-2 = H2PCH2PH2, H2PCH2CH2PH2). The B3LYP/LANL2DZ results suggest that a smaller L-M-L angle and a better electron-donating ligand should promote oxidative addition of the O-H bond of CH3OH. In contrast, a linear structure and a better electron-withdrawing ligand would be a good candidate for methanol elimination. (C) 1998 Elsevier Science B.V.

引用

页码：25 / 28

页数：4

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